8-(3,4,5-trifluorophenyl)azocan-2-one

C13H14F3NO — CID 165498943

IUPAC8-(3,4,5-trifluorophenyl)azocan-2-one
SMILESO=C1CCCCCC(c2cc(F)c(F)c(F)c2)N1
InChIInChI=1S/C13H14F3NO/c14-9-6-8(7-10(15)13(9)16)11-4-2-1-3-5-12(18)17-11/h6-7,11H,1-5H2,(H,17,18)
InChIKeyZHWSOIDMLNCQFE-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.23
Rot. Bonds1

About 8-(3,4,5-trifluorophenyl)azocan-2-one

8-(3,4,5-trifluorophenyl)azocan-2-one (PubChem CID 165498943) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 8-(3,4,5-trifluorophenyl)azocan-2-one.

Molecular Properties

Compound Name8-(3,4,5-trifluorophenyl)azocan-2-one
PubChem CID165498943
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name8-(3,4,5-trifluorophenyl)azocan-2-one
SMILESO=C1CCCCCC(c2cc(F)c(F)c(F)c2)N1
InChIInChI=1S/C13H14F3NO/c14-9-6-8(7-10(15)13(9)16)11-4-2-1-3-5-12(18)17-11/h6-7,11H,1-5H2,(H,17,18)
InChIKeyZHWSOIDMLNCQFE-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4,5-trifluorophenyl)azocan-2-one?
The IUPAC name of 8-(3,4,5-trifluorophenyl)azocan-2-one (CID 165498943) is 8-(3,4,5-trifluorophenyl)azocan-2-one.
What is the SMILES notation for 8-(3,4,5-trifluorophenyl)azocan-2-one?
The canonical SMILES for 8-(3,4,5-trifluorophenyl)azocan-2-one is O=C1CCCCCC(c2cc(F)c(F)c(F)c2)N1.
What is the InChIKey of 8-(3,4,5-trifluorophenyl)azocan-2-one?
The InChIKey is ZHWSOIDMLNCQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-9-6-8(7-10(15)13(9)16)11-4-2-1-3-5-12(18)17-11/h6-7,11H,1-5H2,(H,17,18).
What are the key properties of 8-(3,4,5-trifluorophenyl)azocan-2-one?
8-(3,4,5-trifluorophenyl)azocan-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-trifluorophenyl)azocan-2-one is sourced from PubChem (CID 165498943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).